MMsINC Database Search


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MMsINC code: MMs00601757

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(Nc1cc(N(C)C)ccc1)C

InChI:

InChI=1/C10H14N2O/c1-8(13)11-9-5-4-6-10(7-9)12(2)3/h4-7H,1-3H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9321 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.52174	SlogP: 1.711	Reactive groups: 0

Topological Properties
Globularity: 0.0280766	Sterimol/B1: 2.34979	Sterimol/B2: 2.54267	Sterimol/B3: 3.18211
Sterimol/B4: 5.6128	Sterimol/L: 13.0408

Surface and Volume Properties
Accessible surface: 396.895	Positive charged surface: 294.536	Negative charged surface: 102.359	Volume: 186.875
Hydrophobic surface: 346.645	Hydrophilic surface: 50.25

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.